4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate

C14H13BrN3O4S- — CID 54715504

IUPAC4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCCc1nc(S/C(=C\c2cc(Br)cc(OC)c2[O-])C(=O)O)n[nH]1
InChIInChI=1S/C14H14BrN3O4S/c1-3-11-16-14(18-17-11)23-10(13(20)21)5-7-4-8(15)6-9(22-2)12(7)19/h4-6,19H,3H2,1-2H3,(H,20,21)(H,16,17,18)/p-1/b10-5-
InChIKeyBIRBSZPCFUWCKJ-YHYXMXQVSA-M
MW399.25 g/mol
LogP2.43
Rot. Bonds6

About 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate

4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate (PubChem CID 54715504) has the molecular formula C14H13BrN3O4S- and a molecular weight of 399.25 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate.

Molecular Properties

Compound Name4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
PubChem CID54715504
Molecular FormulaC14H13BrN3O4S-
Molecular Weight399.25 g/mol
Exact Mass397.98
IUPAC Name4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCCc1nc(S/C(=C\c2cc(Br)cc(OC)c2[O-])C(=O)O)n[nH]1
InChIInChI=1S/C14H14BrN3O4S/c1-3-11-16-14(18-17-11)23-10(13(20)21)5-7-4-8(15)6-9(22-2)12(7)19/h4-6,19H,3H2,1-2H3,(H,20,21)(H,16,17,18)/p-1/b10-5-
InChIKeyBIRBSZPCFUWCKJ-YHYXMXQVSA-M
XLogP2.43
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The IUPAC name of 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate (CID 54715504) is 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate.
What is the SMILES notation for 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The canonical SMILES for 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate is CCc1nc(S/C(=C\c2cc(Br)cc(OC)c2[O-])C(=O)O)n[nH]1.
What is the InChIKey of 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
The InChIKey is BIRBSZPCFUWCKJ-YHYXMXQVSA-M. The full InChI is InChI=1S/C14H14BrN3O4S/c1-3-11-16-14(18-17-11)23-10(13(20)21)5-7-4-8(15)6-9(22-2)12(7)19/h4-6,19H,3H2,1-2H3,(H,20,21)(H,16,17,18)/p-1/b10-5-.
What are the key properties of 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate?
4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate has a molecular weight of 399.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate is sourced from PubChem (CID 54715504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).